USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 201 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 442 ASN : amide:sc= 0.0179 K(o=0.036,f=-0.94) USER MOD Set 1.2: B 451 LYS NZ :NH3+ -133:sc= 0.0184 (180deg=0) USER MOD Set 2.1: B 428 CYS SG : rot -179:sc= -2.17! USER MOD Set 2.2: B 430 ASN : amide:sc= -0.497 K(o=-2,f=-8.9!) USER MOD Set 2.3: B 433 CYS SG : rot 153:sc= 0.485! USER MOD Set 2.4: B 437 ASN : amide:sc= 0.0205 K(o=-2,f=-6.2!) USER MOD Set 2.5: B 444 CYS SG : rot 131:sc= 1.6! USER MOD Set 2.6: B 447 CYS SG : rot -36:sc= -1.47! USER MOD Single : B 427 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 432 THR OG1 : rot 180:sc= 0 USER MOD Single : B 435 ASN : amide:sc=-0.00254 X(o=-0.0025,f=-0.042) USER MOD Single : B 436 MET CE :methyl -123:sc= 0 (180deg=-0.114) USER MOD Single : B 439 SER OG : rot 180:sc= 0 USER MOD Single : B 445 ASN : amide:sc= -0.181 K(o=-0.18,f=-2.3!) USER MOD Single : B 446 GLN : amide:sc=-0.00752 K(o=-0.0075,f=-1.3) USER MOD Single : B 448 LYS NZ :NH3+ -169:sc= -0.0126 (180deg=-0.167) USER MOD ----------------------------------------------------------------- ATOM 155 N TRP B 426 -17.062 14.781 -2.507 1.00 0.00 N ATOM 156 CA TRP B 426 -18.414 15.217 -2.803 1.00 0.00 C ATOM 157 C TRP B 426 -18.508 15.781 -4.216 1.00 0.00 C ATOM 158 O TRP B 426 -17.588 16.452 -4.678 1.00 0.00 O ATOM 159 CB TRP B 426 -18.844 16.245 -1.755 1.00 0.00 C ATOM 160 CG TRP B 426 -18.005 17.486 -1.679 1.00 0.00 C ATOM 161 CD1 TRP B 426 -16.890 17.634 -0.930 1.00 0.00 C ATOM 162 CD2 TRP B 426 -18.157 18.741 -2.404 1.00 0.00 C ATOM 163 NE1 TRP B 426 -16.362 18.894 -1.121 1.00 0.00 N ATOM 164 CE2 TRP B 426 -17.101 19.620 -2.029 1.00 0.00 C ATOM 165 CE3 TRP B 426 -19.102 19.246 -3.310 1.00 0.00 C ATOM 166 CZ2 TRP B 426 -16.990 20.922 -2.532 1.00 0.00 C ATOM 167 CZ3 TRP B 426 -18.998 20.543 -3.829 1.00 0.00 C ATOM 168 CH2 TRP B 426 -17.946 21.384 -3.442 1.00 0.00 C ATOM 0 HA TRP B 426 -19.091 14.364 -2.759 1.00 0.00 H new ATOM 0 HB2 TRP B 426 -19.874 16.537 -1.960 1.00 0.00 H new ATOM 0 HB3 TRP B 426 -18.838 15.764 -0.777 1.00 0.00 H new ATOM 0 HD1 TRP B 426 -16.474 16.879 -0.279 1.00 0.00 H new ATOM 0 HE1 TRP B 426 -15.528 19.244 -0.649 1.00 0.00 H new ATOM 0 HE3 TRP B 426 -19.928 18.621 -3.614 1.00 0.00 H new ATOM 0 HZ2 TRP B 426 -16.177 21.561 -2.221 1.00 0.00 H new ATOM 0 HZ3 TRP B 426 -19.735 20.898 -4.534 1.00 0.00 H new ATOM 0 HH2 TRP B 426 -17.874 22.384 -3.844 1.00 0.00 H new ATOM 179 N LYS B 427 -19.624 15.504 -4.900 1.00 0.00 N ATOM 180 CA LYS B 427 -19.825 15.960 -6.269 1.00 0.00 C ATOM 181 C LYS B 427 -20.420 17.366 -6.277 1.00 0.00 C ATOM 182 O LYS B 427 -21.223 17.707 -5.409 1.00 0.00 O ATOM 183 CB LYS B 427 -20.744 14.991 -7.014 1.00 0.00 C ATOM 184 CG LYS B 427 -20.672 15.261 -8.517 1.00 0.00 C ATOM 185 CD LYS B 427 -21.805 14.559 -9.260 1.00 0.00 C ATOM 186 CE LYS B 427 -23.132 15.258 -8.956 1.00 0.00 C ATOM 187 NZ LYS B 427 -24.252 14.584 -9.634 1.00 0.00 N ATOM 0 H LYS B 427 -20.401 14.964 -4.521 1.00 0.00 H new ATOM 0 HA LYS B 427 -18.860 15.989 -6.775 1.00 0.00 H new ATOM 0 HB2 LYS B 427 -20.449 13.963 -6.805 1.00 0.00 H new ATOM 0 HB3 LYS B 427 -21.770 15.106 -6.663 1.00 0.00 H new ATOM 0 HG2 LYS B 427 -20.725 16.334 -8.699 1.00 0.00 H new ATOM 0 HG3 LYS B 427 -19.713 14.919 -8.905 1.00 0.00 H new ATOM 0 HD2 LYS B 427 -21.613 14.573 -10.333 1.00 0.00 H new ATOM 0 HD3 LYS B 427 -21.857 13.513 -8.959 1.00 0.00 H new ATOM 0 HE2 LYS B 427 -23.305 15.265 -7.880 1.00 0.00 H new ATOM 0 HE3 LYS B 427 -23.081 16.298 -9.277 1.00 0.00 H new ATOM 0 HZ1 LYS B 427 -25.140 15.077 -9.412 1.00 0.00 H new ATOM 0 HZ2 LYS B 427 -24.095 14.599 -10.662 1.00 0.00 H new ATOM 0 HZ3 LYS B 427 -24.313 13.598 -9.308 1.00 0.00 H new ATOM 201 N CYS B 428 -20.023 18.176 -7.259 1.00 0.00 N ATOM 202 CA CYS B 428 -20.527 19.523 -7.426 1.00 0.00 C ATOM 203 C CYS B 428 -22.035 19.483 -7.690 1.00 0.00 C ATOM 204 O CYS B 428 -22.486 18.723 -8.550 1.00 0.00 O ATOM 205 CB CYS B 428 -19.777 20.177 -8.583 1.00 0.00 C ATOM 206 SG CYS B 428 -20.271 21.906 -8.705 1.00 0.00 S ATOM 0 H CYS B 428 -19.336 17.905 -7.963 1.00 0.00 H new ATOM 0 HA CYS B 428 -20.366 20.109 -6.521 1.00 0.00 H new ATOM 0 HB2 CYS B 428 -18.701 20.104 -8.423 1.00 0.00 H new ATOM 0 HB3 CYS B 428 -19.997 19.657 -9.515 1.00 0.00 H new ATOM 0 HG CYS B 428 -19.647 22.467 -9.698 1.00 0.00 H new ATOM 211 N PRO B 429 -22.827 20.288 -6.965 1.00 0.00 N ATOM 212 CA PRO B 429 -24.272 20.328 -7.093 1.00 0.00 C ATOM 213 C PRO B 429 -24.709 21.013 -8.392 1.00 0.00 C ATOM 214 O PRO B 429 -25.876 20.923 -8.771 1.00 0.00 O ATOM 215 CB PRO B 429 -24.759 21.117 -5.880 1.00 0.00 C ATOM 216 CG PRO B 429 -23.581 22.033 -5.543 1.00 0.00 C ATOM 217 CD PRO B 429 -22.360 21.208 -5.942 1.00 0.00 C ATOM 0 HA PRO B 429 -24.692 19.323 -7.130 1.00 0.00 H new ATOM 0 HB2 PRO B 429 -25.658 21.689 -6.110 1.00 0.00 H new ATOM 0 HB3 PRO B 429 -25.005 20.458 -5.047 1.00 0.00 H new ATOM 0 HG2 PRO B 429 -23.630 22.970 -6.097 1.00 0.00 H new ATOM 0 HG3 PRO B 429 -23.563 22.290 -4.484 1.00 0.00 H new ATOM 0 HD2 PRO B 429 -21.563 21.847 -6.323 1.00 0.00 H new ATOM 0 HD3 PRO B 429 -21.954 20.669 -5.086 1.00 0.00 H new ATOM 225 N ASN B 430 -23.783 21.698 -9.070 1.00 0.00 N ATOM 226 CA ASN B 430 -24.090 22.385 -10.316 1.00 0.00 C ATOM 227 C ASN B 430 -24.292 21.335 -11.417 1.00 0.00 C ATOM 228 O ASN B 430 -23.409 20.503 -11.633 1.00 0.00 O ATOM 229 CB ASN B 430 -22.914 23.307 -10.668 1.00 0.00 C ATOM 230 CG ASN B 430 -23.349 24.636 -11.267 1.00 0.00 C ATOM 231 OD1 ASN B 430 -24.511 24.833 -11.607 1.00 0.00 O ATOM 232 ND2 ASN B 430 -22.400 25.555 -11.396 1.00 0.00 N ATOM 0 H ASN B 430 -22.812 21.788 -8.770 1.00 0.00 H new ATOM 0 HA ASN B 430 -24.997 22.981 -10.219 1.00 0.00 H new ATOM 0 HB2 ASN B 430 -22.328 23.496 -9.769 1.00 0.00 H new ATOM 0 HB3 ASN B 430 -22.259 22.796 -11.373 1.00 0.00 H new ATOM 0 HD21 ASN B 430 -22.625 26.468 -11.791 1.00 0.00 H new ATOM 0 HD22 ASN B 430 -21.446 25.348 -11.100 1.00 0.00 H new ATOM 239 N PRO B 431 -25.437 21.352 -12.117 1.00 0.00 N ATOM 240 CA PRO B 431 -25.705 20.429 -13.207 1.00 0.00 C ATOM 241 C PRO B 431 -24.779 20.709 -14.391 1.00 0.00 C ATOM 242 O PRO B 431 -24.621 19.863 -15.269 1.00 0.00 O ATOM 243 CB PRO B 431 -27.169 20.652 -13.581 1.00 0.00 C ATOM 244 CG PRO B 431 -27.468 22.075 -13.108 1.00 0.00 C ATOM 245 CD PRO B 431 -26.550 22.256 -11.903 1.00 0.00 C ATOM 0 HA PRO B 431 -25.524 19.394 -12.918 1.00 0.00 H new ATOM 0 HB2 PRO B 431 -27.325 20.549 -14.655 1.00 0.00 H new ATOM 0 HB3 PRO B 431 -27.819 19.926 -13.093 1.00 0.00 H new ATOM 0 HG2 PRO B 431 -27.257 22.808 -13.886 1.00 0.00 H new ATOM 0 HG3 PRO B 431 -28.516 22.194 -12.834 1.00 0.00 H new ATOM 0 HD2 PRO B 431 -26.207 23.288 -11.824 1.00 0.00 H new ATOM 0 HD3 PRO B 431 -27.072 22.022 -10.975 1.00 0.00 H new ATOM 253 N THR B 432 -24.164 21.897 -14.413 1.00 0.00 N ATOM 254 CA THR B 432 -23.199 22.274 -15.436 1.00 0.00 C ATOM 255 C THR B 432 -21.757 21.937 -15.052 1.00 0.00 C ATOM 256 O THR B 432 -20.833 22.214 -15.818 1.00 0.00 O ATOM 257 CB THR B 432 -23.359 23.751 -15.826 1.00 0.00 C ATOM 258 OG1 THR B 432 -22.654 24.555 -14.910 1.00 0.00 O ATOM 259 CG2 THR B 432 -24.827 24.179 -15.833 1.00 0.00 C ATOM 0 H THR B 432 -24.327 22.623 -13.715 1.00 0.00 H new ATOM 0 HA THR B 432 -23.420 21.668 -16.315 1.00 0.00 H new ATOM 0 HB THR B 432 -22.961 23.875 -16.833 1.00 0.00 H new ATOM 0 HG1 THR B 432 -22.753 25.498 -15.158 1.00 0.00 H new ATOM 0 HG21 THR B 432 -24.898 25.230 -16.114 1.00 0.00 H new ATOM 0 HG22 THR B 432 -25.379 23.573 -16.552 1.00 0.00 H new ATOM 0 HG23 THR B 432 -25.251 24.039 -14.839 1.00 0.00 H new ATOM 267 N CYS B 433 -21.567 21.346 -13.866 1.00 0.00 N ATOM 268 CA CYS B 433 -20.247 21.033 -13.340 1.00 0.00 C ATOM 269 C CYS B 433 -20.109 19.529 -13.110 1.00 0.00 C ATOM 270 O CYS B 433 -19.344 18.858 -13.803 1.00 0.00 O ATOM 271 CB CYS B 433 -20.051 21.809 -12.039 1.00 0.00 C ATOM 272 SG CYS B 433 -18.371 21.552 -11.430 1.00 0.00 S ATOM 0 H CYS B 433 -22.331 21.074 -13.248 1.00 0.00 H new ATOM 0 HA CYS B 433 -19.478 21.325 -14.055 1.00 0.00 H new ATOM 0 HB2 CYS B 433 -20.230 22.871 -12.206 1.00 0.00 H new ATOM 0 HB3 CYS B 433 -20.774 21.478 -11.293 1.00 0.00 H new ATOM 0 HG CYS B 433 -18.009 22.574 -10.712 1.00 0.00 H new ATOM 277 N GLU B 434 -20.855 19.010 -12.129 1.00 0.00 N ATOM 278 CA GLU B 434 -20.834 17.604 -11.737 1.00 0.00 C ATOM 279 C GLU B 434 -19.423 17.086 -11.446 1.00 0.00 C ATOM 280 O GLU B 434 -19.212 15.877 -11.390 1.00 0.00 O ATOM 281 CB GLU B 434 -21.543 16.747 -12.791 1.00 0.00 C ATOM 282 CG GLU B 434 -23.024 17.120 -12.867 1.00 0.00 C ATOM 283 CD GLU B 434 -23.792 16.177 -13.798 1.00 0.00 C ATOM 284 OE1 GLU B 434 -23.133 15.328 -14.440 1.00 0.00 O ATOM 285 OE2 GLU B 434 -25.033 16.319 -13.855 1.00 0.00 O ATOM 0 H GLU B 434 -21.503 19.571 -11.576 1.00 0.00 H new ATOM 0 HA GLU B 434 -21.379 17.524 -10.797 1.00 0.00 H new ATOM 0 HB2 GLU B 434 -21.074 16.892 -13.764 1.00 0.00 H new ATOM 0 HB3 GLU B 434 -21.439 15.691 -12.541 1.00 0.00 H new ATOM 0 HG2 GLU B 434 -23.461 17.084 -11.869 1.00 0.00 H new ATOM 0 HG3 GLU B 434 -23.124 18.146 -13.222 1.00 0.00 H new ATOM 292 N ASN B 435 -18.451 17.985 -11.260 1.00 0.00 N ATOM 293 CA ASN B 435 -17.088 17.595 -10.927 1.00 0.00 C ATOM 294 C ASN B 435 -17.029 17.049 -9.503 1.00 0.00 C ATOM 295 O ASN B 435 -17.717 17.556 -8.617 1.00 0.00 O ATOM 296 CB ASN B 435 -16.167 18.812 -11.059 1.00 0.00 C ATOM 297 CG ASN B 435 -14.729 18.459 -10.700 1.00 0.00 C ATOM 298 OD1 ASN B 435 -14.175 17.492 -11.217 1.00 0.00 O ATOM 299 ND2 ASN B 435 -14.121 19.242 -9.818 1.00 0.00 N ATOM 0 H ASN B 435 -18.590 18.993 -11.336 1.00 0.00 H new ATOM 0 HA ASN B 435 -16.760 16.814 -11.613 1.00 0.00 H new ATOM 0 HB2 ASN B 435 -16.207 19.192 -12.080 1.00 0.00 H new ATOM 0 HB3 ASN B 435 -16.521 19.611 -10.408 1.00 0.00 H new ATOM 0 HD21 ASN B 435 -13.157 19.051 -9.546 1.00 0.00 H new ATOM 0 HD22 ASN B 435 -14.618 20.035 -9.413 1.00 0.00 H new ATOM 306 N MET B 436 -16.212 16.018 -9.271 1.00 0.00 N ATOM 307 CA MET B 436 -15.985 15.517 -7.926 1.00 0.00 C ATOM 308 C MET B 436 -14.904 16.343 -7.240 1.00 0.00 C ATOM 309 O MET B 436 -13.883 16.665 -7.846 1.00 0.00 O ATOM 310 CB MET B 436 -15.634 14.032 -7.966 1.00 0.00 C ATOM 311 CG MET B 436 -15.254 13.547 -6.566 1.00 0.00 C ATOM 312 SD MET B 436 -15.766 11.851 -6.204 1.00 0.00 S ATOM 313 CE MET B 436 -17.533 12.167 -5.989 1.00 0.00 C ATOM 0 H MET B 436 -15.701 15.520 -10.000 1.00 0.00 H new ATOM 0 HA MET B 436 -16.899 15.617 -7.341 1.00 0.00 H new ATOM 0 HB2 MET B 436 -16.482 13.459 -8.341 1.00 0.00 H new ATOM 0 HB3 MET B 436 -14.807 13.864 -8.655 1.00 0.00 H new ATOM 0 HG2 MET B 436 -14.173 13.621 -6.449 1.00 0.00 H new ATOM 0 HG3 MET B 436 -15.700 14.214 -5.829 1.00 0.00 H new ATOM 0 HE1 MET B 436 -17.846 11.828 -5.001 1.00 0.00 H new ATOM 0 HE2 MET B 436 -17.726 13.236 -6.084 1.00 0.00 H new ATOM 0 HE3 MET B 436 -18.095 11.628 -6.752 1.00 0.00 H new ATOM 323 N ASN B 437 -15.136 16.684 -5.973 1.00 0.00 N ATOM 324 CA ASN B 437 -14.268 17.565 -5.215 1.00 0.00 C ATOM 325 C ASN B 437 -13.720 16.839 -3.988 1.00 0.00 C ATOM 326 O ASN B 437 -14.400 15.991 -3.413 1.00 0.00 O ATOM 327 CB ASN B 437 -15.066 18.807 -4.814 1.00 0.00 C ATOM 328 CG ASN B 437 -15.621 19.515 -6.041 1.00 0.00 C ATOM 329 OD1 ASN B 437 -14.883 20.161 -6.779 1.00 0.00 O ATOM 330 ND2 ASN B 437 -16.926 19.399 -6.267 1.00 0.00 N ATOM 0 H ASN B 437 -15.942 16.350 -5.444 1.00 0.00 H new ATOM 0 HA ASN B 437 -13.416 17.868 -5.823 1.00 0.00 H new ATOM 0 HB2 ASN B 437 -15.884 18.521 -4.153 1.00 0.00 H new ATOM 0 HB3 ASN B 437 -14.427 19.489 -4.253 1.00 0.00 H new ATOM 0 HD21 ASN B 437 -17.346 19.856 -7.077 1.00 0.00 H new ATOM 0 HD22 ASN B 437 -17.507 18.853 -5.631 1.00 0.00 H new ATOM 337 N PHE B 438 -12.487 17.171 -3.590 1.00 0.00 N ATOM 338 CA PHE B 438 -11.871 16.572 -2.417 1.00 0.00 C ATOM 339 C PHE B 438 -12.643 16.878 -1.132 1.00 0.00 C ATOM 340 O PHE B 438 -13.335 17.893 -1.048 1.00 0.00 O ATOM 341 CB PHE B 438 -10.383 16.949 -2.311 1.00 0.00 C ATOM 342 CG PHE B 438 -9.466 16.343 -3.359 1.00 0.00 C ATOM 343 CD1 PHE B 438 -8.224 16.945 -3.608 1.00 0.00 C ATOM 344 CD2 PHE B 438 -9.832 15.193 -4.081 1.00 0.00 C ATOM 345 CE1 PHE B 438 -7.344 16.394 -4.549 1.00 0.00 C ATOM 346 CE2 PHE B 438 -8.951 14.643 -5.027 1.00 0.00 C ATOM 347 CZ PHE B 438 -7.703 15.240 -5.253 1.00 0.00 C ATOM 0 H PHE B 438 -11.900 17.854 -4.069 1.00 0.00 H new ATOM 0 HA PHE B 438 -11.920 15.491 -2.546 1.00 0.00 H new ATOM 0 HB2 PHE B 438 -10.299 18.034 -2.367 1.00 0.00 H new ATOM 0 HB3 PHE B 438 -10.023 16.652 -1.326 1.00 0.00 H new ATOM 0 HD1 PHE B 438 -7.944 17.839 -3.071 1.00 0.00 H new ATOM 0 HD2 PHE B 438 -10.793 14.731 -3.908 1.00 0.00 H new ATOM 0 HE1 PHE B 438 -6.387 16.861 -4.731 1.00 0.00 H new ATOM 0 HE2 PHE B 438 -9.235 13.760 -5.580 1.00 0.00 H new ATOM 0 HZ PHE B 438 -7.020 14.809 -5.970 1.00 0.00 H new ATOM 357 N SER B 439 -12.521 16.000 -0.137 1.00 0.00 N ATOM 358 CA SER B 439 -13.323 16.061 1.077 1.00 0.00 C ATOM 359 C SER B 439 -13.078 17.349 1.863 1.00 0.00 C ATOM 360 O SER B 439 -13.957 17.796 2.594 1.00 0.00 O ATOM 361 CB SER B 439 -12.993 14.854 1.955 1.00 0.00 C ATOM 362 OG SER B 439 -11.665 14.942 2.429 1.00 0.00 O ATOM 0 H SER B 439 -11.859 15.224 -0.154 1.00 0.00 H new ATOM 0 HA SER B 439 -14.374 16.048 0.788 1.00 0.00 H new ATOM 0 HB2 SER B 439 -13.684 14.808 2.796 1.00 0.00 H new ATOM 0 HB3 SER B 439 -13.123 13.934 1.385 1.00 0.00 H new ATOM 0 HG SER B 439 -11.466 14.164 2.991 1.00 0.00 H new ATOM 368 N TRP B 440 -11.891 17.944 1.718 1.00 0.00 N ATOM 369 CA TRP B 440 -11.538 19.135 2.474 1.00 0.00 C ATOM 370 C TRP B 440 -11.970 20.422 1.777 1.00 0.00 C ATOM 371 O TRP B 440 -11.904 21.497 2.381 1.00 0.00 O ATOM 372 CB TRP B 440 -10.037 19.127 2.756 1.00 0.00 C ATOM 373 CG TRP B 440 -9.158 18.912 1.568 1.00 0.00 C ATOM 374 CD1 TRP B 440 -8.647 17.724 1.174 1.00 0.00 C ATOM 375 CD2 TRP B 440 -8.714 19.880 0.568 1.00 0.00 C ATOM 376 NE1 TRP B 440 -7.893 17.893 0.036 1.00 0.00 N ATOM 377 CE2 TRP B 440 -7.888 19.211 -0.380 1.00 0.00 C ATOM 378 CE3 TRP B 440 -8.918 21.258 0.374 1.00 0.00 C ATOM 379 CZ2 TRP B 440 -7.272 19.878 -1.445 1.00 0.00 C ATOM 380 CZ3 TRP B 440 -8.310 21.935 -0.696 1.00 0.00 C ATOM 381 CH2 TRP B 440 -7.488 21.250 -1.604 1.00 0.00 C ATOM 0 H TRP B 440 -11.163 17.616 1.083 1.00 0.00 H new ATOM 0 HA TRP B 440 -12.083 19.112 3.418 1.00 0.00 H new ATOM 0 HB2 TRP B 440 -9.767 20.077 3.218 1.00 0.00 H new ATOM 0 HB3 TRP B 440 -9.827 18.346 3.487 1.00 0.00 H new ATOM 0 HD1 TRP B 440 -8.807 16.782 1.678 1.00 0.00 H new ATOM 0 HE1 TRP B 440 -7.399 17.139 -0.442 1.00 0.00 H new ATOM 0 HE3 TRP B 440 -9.551 21.804 1.058 1.00 0.00 H new ATOM 0 HZ2 TRP B 440 -6.638 19.340 -2.135 1.00 0.00 H new ATOM 0 HZ3 TRP B 440 -8.477 22.995 -0.821 1.00 0.00 H new ATOM 0 HH2 TRP B 440 -7.024 21.781 -2.422 1.00 0.00 H new ATOM 392 N ARG B 441 -12.409 20.336 0.520 1.00 0.00 N ATOM 393 CA ARG B 441 -12.914 21.504 -0.191 1.00 0.00 C ATOM 394 C ARG B 441 -14.309 21.860 0.305 1.00 0.00 C ATOM 395 O ARG B 441 -15.100 20.968 0.622 1.00 0.00 O ATOM 396 CB ARG B 441 -12.941 21.240 -1.699 1.00 0.00 C ATOM 397 CG ARG B 441 -11.523 21.135 -2.263 1.00 0.00 C ATOM 398 CD ARG B 441 -11.596 21.029 -3.790 1.00 0.00 C ATOM 399 NE ARG B 441 -10.269 20.841 -4.384 1.00 0.00 N ATOM 400 CZ ARG B 441 -9.359 21.808 -4.520 1.00 0.00 C ATOM 401 NH1 ARG B 441 -9.614 23.049 -4.111 1.00 0.00 N ATOM 402 NH2 ARG B 441 -8.181 21.530 -5.070 1.00 0.00 N ATOM 0 H ARG B 441 -12.424 19.472 -0.022 1.00 0.00 H new ATOM 0 HA ARG B 441 -12.247 22.344 0.004 1.00 0.00 H new ATOM 0 HB2 ARG B 441 -13.486 20.318 -1.901 1.00 0.00 H new ATOM 0 HB3 ARG B 441 -13.478 22.044 -2.203 1.00 0.00 H new ATOM 0 HG2 ARG B 441 -10.938 22.008 -1.974 1.00 0.00 H new ATOM 0 HG3 ARG B 441 -11.018 20.262 -1.849 1.00 0.00 H new ATOM 0 HD2 ARG B 441 -12.240 20.194 -4.067 1.00 0.00 H new ATOM 0 HD3 ARG B 441 -12.052 21.932 -4.196 1.00 0.00 H new ATOM 0 HE ARG B 441 -10.025 19.908 -4.716 1.00 0.00 H new ATOM 0 HH11 ARG B 441 -10.515 23.271 -3.687 1.00 0.00 H new ATOM 0 HH12 ARG B 441 -8.909 23.777 -4.222 1.00 0.00 H new ATOM 0 HH21 ARG B 441 -7.976 20.582 -5.385 1.00 0.00 H new ATOM 0 HH22 ARG B 441 -7.482 22.265 -5.177 1.00 0.00 H new ATOM 416 N ASN B 442 -14.608 23.158 0.371 1.00 0.00 N ATOM 417 CA ASN B 442 -15.939 23.640 0.728 1.00 0.00 C ATOM 418 C ASN B 442 -16.638 24.227 -0.496 1.00 0.00 C ATOM 419 O ASN B 442 -17.813 24.585 -0.424 1.00 0.00 O ATOM 420 CB ASN B 442 -15.826 24.673 1.855 1.00 0.00 C ATOM 421 CG ASN B 442 -15.296 24.049 3.140 1.00 0.00 C ATOM 422 OD1 ASN B 442 -15.493 22.861 3.388 1.00 0.00 O ATOM 423 ND2 ASN B 442 -14.620 24.850 3.960 1.00 0.00 N ATOM 0 H ASN B 442 -13.936 23.901 0.179 1.00 0.00 H new ATOM 0 HA ASN B 442 -16.543 22.806 1.084 1.00 0.00 H new ATOM 0 HB2 ASN B 442 -15.164 25.481 1.543 1.00 0.00 H new ATOM 0 HB3 ASN B 442 -16.804 25.116 2.042 1.00 0.00 H new ATOM 0 HD21 ASN B 442 -14.242 24.484 4.834 1.00 0.00 H new ATOM 0 HD22 ASN B 442 -14.480 25.830 3.715 1.00 0.00 H new ATOM 430 N GLU B 443 -15.918 24.326 -1.615 1.00 0.00 N ATOM 431 CA GLU B 443 -16.460 24.846 -2.863 1.00 0.00 C ATOM 432 C GLU B 443 -15.926 24.054 -4.049 1.00 0.00 C ATOM 433 O GLU B 443 -14.892 23.387 -3.947 1.00 0.00 O ATOM 434 CB GLU B 443 -16.112 26.331 -3.020 1.00 0.00 C ATOM 435 CG GLU B 443 -16.683 27.158 -1.865 1.00 0.00 C ATOM 436 CD GLU B 443 -16.420 28.654 -2.048 1.00 0.00 C ATOM 437 OE1 GLU B 443 -16.975 29.433 -1.238 1.00 0.00 O ATOM 438 OE2 GLU B 443 -15.672 29.008 -2.989 1.00 0.00 O ATOM 0 H GLU B 443 -14.939 24.046 -1.677 1.00 0.00 H new ATOM 0 HA GLU B 443 -17.545 24.742 -2.835 1.00 0.00 H new ATOM 0 HB2 GLU B 443 -15.029 26.452 -3.057 1.00 0.00 H new ATOM 0 HB3 GLU B 443 -16.506 26.702 -3.966 1.00 0.00 H new ATOM 0 HG2 GLU B 443 -17.757 26.985 -1.791 1.00 0.00 H new ATOM 0 HG3 GLU B 443 -16.241 26.824 -0.926 1.00 0.00 H new ATOM 445 N CYS B 444 -16.639 24.128 -5.175 1.00 0.00 N ATOM 446 CA CYS B 444 -16.300 23.389 -6.374 1.00 0.00 C ATOM 447 C CYS B 444 -14.962 23.858 -6.929 1.00 0.00 C ATOM 448 O CYS B 444 -14.617 25.037 -6.839 1.00 0.00 O ATOM 449 CB CYS B 444 -17.421 23.564 -7.398 1.00 0.00 C ATOM 450 SG CYS B 444 -17.003 22.642 -8.897 1.00 0.00 S ATOM 0 H CYS B 444 -17.472 24.709 -5.272 1.00 0.00 H new ATOM 0 HA CYS B 444 -16.199 22.329 -6.139 1.00 0.00 H new ATOM 0 HB2 CYS B 444 -18.365 23.206 -6.987 1.00 0.00 H new ATOM 0 HB3 CYS B 444 -17.555 24.620 -7.631 1.00 0.00 H new ATOM 0 HG CYS B 444 -18.019 21.915 -9.257 1.00 0.00 H new ATOM 455 N ASN B 445 -14.208 22.926 -7.508 1.00 0.00 N ATOM 456 CA ASN B 445 -12.885 23.196 -8.038 1.00 0.00 C ATOM 457 C ASN B 445 -12.969 23.843 -9.420 1.00 0.00 C ATOM 458 O ASN B 445 -11.937 24.160 -10.010 1.00 0.00 O ATOM 459 CB ASN B 445 -12.127 21.873 -8.116 1.00 0.00 C ATOM 460 CG ASN B 445 -10.639 22.044 -7.845 1.00 0.00 C ATOM 461 OD1 ASN B 445 -10.176 23.118 -7.478 1.00 0.00 O ATOM 462 ND2 ASN B 445 -9.883 20.969 -8.026 1.00 0.00 N ATOM 0 H ASN B 445 -14.506 21.957 -7.620 1.00 0.00 H new ATOM 0 HA ASN B 445 -12.363 23.894 -7.384 1.00 0.00 H new ATOM 0 HB2 ASN B 445 -12.547 21.173 -7.394 1.00 0.00 H new ATOM 0 HB3 ASN B 445 -12.266 21.435 -9.104 1.00 0.00 H new ATOM 0 HD21 ASN B 445 -8.878 21.018 -7.859 1.00 0.00 H new ATOM 0 HD22 ASN B 445 -10.307 20.093 -8.332 1.00 0.00 H new ATOM 469 N GLN B 446 -14.182 24.045 -9.953 1.00 0.00 N ATOM 470 CA GLN B 446 -14.336 24.509 -11.327 1.00 0.00 C ATOM 471 C GLN B 446 -15.366 25.626 -11.435 1.00 0.00 C ATOM 472 O GLN B 446 -15.151 26.593 -12.166 1.00 0.00 O ATOM 473 CB GLN B 446 -14.764 23.335 -12.206 1.00 0.00 C ATOM 474 CG GLN B 446 -13.819 22.146 -12.012 1.00 0.00 C ATOM 475 CD GLN B 446 -13.873 21.165 -13.178 1.00 0.00 C ATOM 476 OE1 GLN B 446 -14.641 21.335 -14.121 1.00 0.00 O ATOM 477 NE2 GLN B 446 -13.050 20.124 -13.118 1.00 0.00 N ATOM 0 H GLN B 446 -15.059 23.894 -9.455 1.00 0.00 H new ATOM 0 HA GLN B 446 -13.378 24.907 -11.660 1.00 0.00 H new ATOM 0 HB2 GLN B 446 -15.784 23.041 -11.958 1.00 0.00 H new ATOM 0 HB3 GLN B 446 -14.765 23.639 -13.253 1.00 0.00 H new ATOM 0 HG2 GLN B 446 -12.799 22.511 -11.895 1.00 0.00 H new ATOM 0 HG3 GLN B 446 -14.079 21.625 -11.090 1.00 0.00 H new ATOM 0 HE21 GLN B 446 -12.425 20.013 -12.320 1.00 0.00 H new ATOM 0 HE22 GLN B 446 -13.043 19.435 -13.870 1.00 0.00 H new ATOM 486 N CYS B 447 -16.484 25.502 -10.712 1.00 0.00 N ATOM 487 CA CYS B 447 -17.553 26.496 -10.750 1.00 0.00 C ATOM 488 C CYS B 447 -17.734 27.181 -9.393 1.00 0.00 C ATOM 489 O CYS B 447 -18.608 28.036 -9.244 1.00 0.00 O ATOM 490 CB CYS B 447 -18.841 25.831 -11.232 1.00 0.00 C ATOM 491 SG CYS B 447 -19.292 24.501 -10.091 1.00 0.00 S ATOM 0 H CYS B 447 -16.669 24.715 -10.090 1.00 0.00 H new ATOM 0 HA CYS B 447 -17.283 27.284 -11.453 1.00 0.00 H new ATOM 0 HB2 CYS B 447 -19.644 26.566 -11.288 1.00 0.00 H new ATOM 0 HB3 CYS B 447 -18.704 25.432 -12.237 1.00 0.00 H new ATOM 0 HG CYS B 447 -18.214 23.919 -9.656 1.00 0.00 H new ATOM 496 N LYS B 448 -16.908 26.808 -8.409 1.00 0.00 N ATOM 497 CA LYS B 448 -16.892 27.421 -7.083 1.00 0.00 C ATOM 498 C LYS B 448 -18.246 27.339 -6.376 1.00 0.00 C ATOM 499 O LYS B 448 -18.493 28.087 -5.429 1.00 0.00 O ATOM 500 CB LYS B 448 -16.376 28.863 -7.169 1.00 0.00 C ATOM 501 CG LYS B 448 -14.961 28.887 -7.752 1.00 0.00 C ATOM 502 CD LYS B 448 -14.403 30.314 -7.741 1.00 0.00 C ATOM 503 CE LYS B 448 -15.259 31.255 -8.592 1.00 0.00 C ATOM 504 NZ LYS B 448 -15.280 30.838 -10.009 1.00 0.00 N ATOM 0 H LYS B 448 -16.223 26.060 -8.517 1.00 0.00 H new ATOM 0 HA LYS B 448 -16.202 26.846 -6.465 1.00 0.00 H new ATOM 0 HB2 LYS B 448 -17.043 29.459 -7.792 1.00 0.00 H new ATOM 0 HB3 LYS B 448 -16.376 29.316 -6.178 1.00 0.00 H new ATOM 0 HG2 LYS B 448 -14.311 28.231 -7.173 1.00 0.00 H new ATOM 0 HG3 LYS B 448 -14.974 28.503 -8.772 1.00 0.00 H new ATOM 0 HD2 LYS B 448 -14.363 30.683 -6.716 1.00 0.00 H new ATOM 0 HD3 LYS B 448 -13.380 30.309 -8.118 1.00 0.00 H new ATOM 0 HE2 LYS B 448 -16.277 31.274 -8.203 1.00 0.00 H new ATOM 0 HE3 LYS B 448 -14.870 32.270 -8.517 1.00 0.00 H new ATOM 0 HZ1 LYS B 448 -15.708 31.590 -10.586 1.00 0.00 H new ATOM 0 HZ2 LYS B 448 -14.308 30.663 -10.334 1.00 0.00 H new ATOM 0 HZ3 LYS B 448 -15.839 29.967 -10.106 1.00 0.00 H new ATOM 518 N ALA B 449 -19.128 26.438 -6.821 1.00 0.00 N ATOM 519 CA ALA B 449 -20.398 26.223 -6.146 1.00 0.00 C ATOM 520 C ALA B 449 -20.139 25.619 -4.762 1.00 0.00 C ATOM 521 O ALA B 449 -19.230 24.809 -4.608 1.00 0.00 O ATOM 522 CB ALA B 449 -21.274 25.301 -6.996 1.00 0.00 C ATOM 0 H ALA B 449 -18.981 25.852 -7.642 1.00 0.00 H new ATOM 0 HA ALA B 449 -20.922 27.170 -6.016 1.00 0.00 H new ATOM 0 HB1 ALA B 449 -22.227 25.138 -6.492 1.00 0.00 H new ATOM 0 HB2 ALA B 449 -21.451 25.762 -7.968 1.00 0.00 H new ATOM 0 HB3 ALA B 449 -20.769 24.345 -7.135 1.00 0.00 H new ATOM 528 N PRO B 450 -20.923 26.005 -3.750 1.00 0.00 N ATOM 529 CA PRO B 450 -20.726 25.557 -2.385 1.00 0.00 C ATOM 530 C PRO B 450 -21.064 24.076 -2.237 1.00 0.00 C ATOM 531 O PRO B 450 -21.936 23.561 -2.936 1.00 0.00 O ATOM 532 CB PRO B 450 -21.662 26.419 -1.535 1.00 0.00 C ATOM 533 CG PRO B 450 -22.768 26.833 -2.506 1.00 0.00 C ATOM 534 CD PRO B 450 -22.052 26.908 -3.857 1.00 0.00 C ATOM 0 HA PRO B 450 -19.686 25.662 -2.075 1.00 0.00 H new ATOM 0 HB2 PRO B 450 -22.062 25.859 -0.690 1.00 0.00 H new ATOM 0 HB3 PRO B 450 -21.144 27.287 -1.126 1.00 0.00 H new ATOM 0 HG2 PRO B 450 -23.580 26.106 -2.522 1.00 0.00 H new ATOM 0 HG3 PRO B 450 -23.205 27.793 -2.230 1.00 0.00 H new ATOM 0 HD2 PRO B 450 -22.716 26.612 -4.669 1.00 0.00 H new ATOM 0 HD3 PRO B 450 -21.722 27.925 -4.070 1.00 0.00 H new ATOM 542 N LYS B 451 -20.369 23.390 -1.317 1.00 0.00 N ATOM 543 CA LYS B 451 -20.668 22.003 -0.986 1.00 0.00 C ATOM 544 C LYS B 451 -22.037 21.899 -0.302 1.00 0.00 C ATOM 545 O LYS B 451 -22.892 21.150 -0.775 1.00 0.00 O ATOM 546 CB LYS B 451 -19.535 21.430 -0.128 1.00 0.00 C ATOM 547 CG LYS B 451 -19.844 20.018 0.377 1.00 0.00 C ATOM 548 CD LYS B 451 -19.180 19.774 1.732 1.00 0.00 C ATOM 549 CE LYS B 451 -17.705 20.167 1.668 1.00 0.00 C ATOM 550 NZ LYS B 451 -17.027 19.920 2.954 1.00 0.00 N ATOM 0 H LYS B 451 -19.591 23.785 -0.789 1.00 0.00 H new ATOM 0 HA LYS B 451 -20.729 21.407 -1.896 1.00 0.00 H new ATOM 0 HB2 LYS B 451 -18.615 21.411 -0.712 1.00 0.00 H new ATOM 0 HB3 LYS B 451 -19.359 22.087 0.723 1.00 0.00 H new ATOM 0 HG2 LYS B 451 -20.922 19.885 0.465 1.00 0.00 H new ATOM 0 HG3 LYS B 451 -19.490 19.282 -0.345 1.00 0.00 H new ATOM 0 HD2 LYS B 451 -19.686 20.353 2.504 1.00 0.00 H new ATOM 0 HD3 LYS B 451 -19.274 18.724 2.009 1.00 0.00 H new ATOM 0 HE2 LYS B 451 -17.210 19.601 0.879 1.00 0.00 H new ATOM 0 HE3 LYS B 451 -17.619 21.221 1.406 1.00 0.00 H new ATOM 0 HZ1 LYS B 451 -16.462 20.753 3.214 1.00 0.00 H new ATOM 0 HZ2 LYS B 451 -17.737 19.739 3.692 1.00 0.00 H new ATOM 0 HZ3 LYS B 451 -16.403 19.093 2.864 1.00 0.00 H new ATOM 564 N PRO B 452 -22.270 22.632 0.804 1.00 0.00 N ATOM 565 CA PRO B 452 -23.583 22.724 1.420 1.00 0.00 C ATOM 566 C PRO B 452 -24.554 23.477 0.511 1.00 0.00 C ATOM 567 O PRO B 452 -24.149 24.084 -0.478 1.00 0.00 O ATOM 568 CB PRO B 452 -23.368 23.474 2.738 1.00 0.00 C ATOM 569 CG PRO B 452 -22.108 24.298 2.487 1.00 0.00 C ATOM 570 CD PRO B 452 -21.298 23.419 1.541 1.00 0.00 C ATOM 0 HA PRO B 452 -24.020 21.740 1.589 1.00 0.00 H new ATOM 0 HB2 PRO B 452 -24.220 24.109 2.980 1.00 0.00 H new ATOM 0 HB3 PRO B 452 -23.236 22.786 3.573 1.00 0.00 H new ATOM 0 HG2 PRO B 452 -22.341 25.264 2.038 1.00 0.00 H new ATOM 0 HG3 PRO B 452 -21.567 24.499 3.412 1.00 0.00 H new ATOM 0 HD2 PRO B 452 -20.693 24.024 0.866 1.00 0.00 H new ATOM 0 HD3 PRO B 452 -20.613 22.776 2.094 1.00 0.00 H new